oxpoconazole_CONF264_octanol

Title:	oxpoconazole_CONF264_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435777
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF264_octanol
Cl	-6.167802	0.825177	0.504182
O	2.820636	1.354381	0.869728
O	0.022935	-1.634816	0.308637
N	2.061221	-0.647777	0.164600
N	1.730271	-2.860443	-0.550437
N	2.608753	-4.876411	-0.624440
C	1.629151	0.608652	0.847979
C	3.424234	-0.485531	-0.407328
C	3.537287	1.036837	-0.295155
C	0.545484	1.331643	0.032812
C	1.221627	0.364220	2.290247
C	4.496135	-1.142058	0.456604
C	3.558093	-0.902796	-1.864393
C	0.290863	2.765438	0.482053
C	1.198369	-1.654887	0.010009
C	-0.808354	3.445741	-0.342052
C	-2.159226	2.812908	-0.158006
C	1.327084	-3.414817	-1.740126
C	2.480357	-3.796236	0.090228
C	-2.676732	1.915458	-1.087889
C	-2.915594	3.083215	0.980902
C	1.901549	-4.647632	-1.773067
C	-3.905105	1.299073	-0.894204
C	-4.145630	2.480214	1.192902
C	-4.630262	1.587428	0.249575
H	4.569052	1.368114	-0.180153
H	3.119920	1.532317	-1.181282
H	-0.377006	0.756297	0.098510
H	0.825938	1.335290	-1.025731
H	0.253230	-0.125183	2.359665
H	1.151644	1.312005	2.824239
H	1.960934	-0.252012	2.802849
H	4.444624	-2.228329	0.426078
H	4.427494	-0.825817	1.497891
H	5.483916	-0.862845	0.086692
H	4.458023	-0.441344	-2.275983
H	3.668686	-1.977415	-1.995610
H	2.713516	-0.561265	-2.464258
H	0.007667	2.794810	1.537893
H	1.203080	3.358045	0.388846
H	-0.531914	3.430463	-1.399599
H	-0.857830	4.497691	-0.051038
H	0.708242	-2.884425	-2.444561
H	2.871689	-3.638921	1.083241
H	-2.116071	1.686385	-1.986260
H	-2.544416	3.782607	1.721075
H	1.843830	-5.379826	-2.563218
H	-4.286213	0.603449	-1.629737
H	-4.717903	2.708079	2.082208

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.734901
O2	C7	1.405781
O2	C9	1.404057
O3	C15	1.212941
N4	C7	1.494090
N4	C8	1.487020
N4	C15	1.335171
N5	C19	1.359702
N5	C18	1.373044
N5	C15	1.431916
N6	C22	1.368145
N6	C19	1.301543
C7	C11	1.518539
C7	C10	1.536733
C8	C9	1.530676
C8	C12	1.525247
C8	C13	1.521534
C9	H26	1.089729
C9	H27	1.097687
C10	H28	1.089186
C10	H29	1.095071
C10	C14	1.523948
C11	H32	1.090448
C11	H31	1.090111
C11	H30	1.087257
C12	H34	1.090412
C12	H33	1.087920
C12	H35	1.091103
C13	H37	1.088235
C13	H36	1.091887
C13	H38	1.090776
C14	H40	1.091792
C14	H39	1.093554
C14	C16	1.533049
C16	H42	1.092582
C16	H41	1.093187
C16	C17	1.503065
C17	C20	1.392089
C17	C21	1.393653
C18	C22	1.360488
C18	H43	1.077270
C19	H44	1.078871
C20	H45	1.083460
C20	C23	1.387928
C21	H46	1.083872
C21	C24	1.386197
C22	H47	1.078785
C23	H48	1.081732
C23	C25	1.384641
C24	H49	1.081797
C24	C25	1.386290

Solvation input


CPCM Dielectric	-0.03319730Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.52254055	Eh
Nuclear Repulsion	2390.38117403	Eh
Electronic Energy	-3903.90371458	Eh
One Electron Energy	-6817.95264715	Eh
Two Electron Energy	2914.04893257	Eh
Potential Energy	-3021.67306610	Eh
Kinetic Energy	1508.15052555	Eh
Virial Ratio	2.00356199
Dispersion correction	-0.028436622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.03636	-32.90062	2.13574
y	8.34714	-5.86751	2.47963
z	-2.64168	1.76433	-0.87735
μ [Debye]			8.61203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52254055	Eh
Final Single Point Energy	-1513.55097717
CPCM Dielectric	-0.0331973	Eh
Nuclear Repulsion	2390.38117403	Eh
Dispersion correction	-0.028436622	Eh

Report data

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